5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C20H27N7 — CID 169375513

About 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375513) has the molecular formula C20H27N7 and a molecular weight of 365.49 g/mol. Its IUPAC name is 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169375513
• Molecular Formula: C20H27N7
• Molecular Weight: 365.49 g/mol
• Exact Mass: 365.23
• IUPAC Name: 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: CC(C)c1nccn1-c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
• InChI: InChI=1S/C20H27N7/c1-14(2)17-23-12-13-26(17)15-6-8-16(9-7-15)27-19(22)24-18(21)25-20(27)10-4-3-5-11-20/h6-9,12-14H,3-5,10-11H2,1-2H3,(H4,21,22,24,25)
• InChIKey: KEHUFTCYDDMBEI-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 97.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.49
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375513) is 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CC(C)c1nccn1-c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1.

What is the InChIKey of 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is KEHUFTCYDDMBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7/c1-14(2)17-23-12-13-26(17)15-6-8-16(9-7-15)27-19(22)24-18(21)25-20(27)10-4-3-5-11-20/h6-9,12-14H,3-5,10-11H2,1-2H3,(H4,21,22,24,25).

What are the key properties of 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 365.49 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-propan-2-ylimidazol-1-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).